CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19593 (7149)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey RZPVCCLYHPVIAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.8773

PSA 119.61

MR 97.6222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.75071

PM7_Total_Energy_ev -4792.57849

PM7_Electronic_Energy_ev -38029.35011

PM7_Dipole_Debye 3.83376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 354.45

PM7_COSMO_Volue_cubic_ang 417.58

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.89472730552276

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2-hydroxy-1-phenanthryl)oxy]tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)ccc3c2ccc(c3OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2

InChI_3D 1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,20,9,10,11,12,13,18,16,15,17,14,19,26,22,24,23,25,21,27/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s7s10;s6d11;s8;s12d13;;s15;s15;s16;s17;s18;s18s19;s13;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:4.5736,6.5712,0;5.2202,5.8009,0;3.5845,6.3935,0;4.8778,4.8531,0;2.2468,5.2778,0;1.8978,4.3316,0;4.1935,2.9574,0;3.8478,2.0066,0;3.2427,5.4537,0;3.8895,4.6835,0;3.5483,3.7302,0;2.5509,3.5569,0;2.8503,1.8333,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;2.5069,.8942,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;4.7438,7.0413,0;5.7125,5.8883,0;3.2624,6.7759,0;5.1988,4.4697,0;1.9262,5.6614,0;1.4053,4.2453,0;4.686,3.0436,0;4.1688,1.6233,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8277,.5107,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI19593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	RZPVCCLYHPVIAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.8773
PSA	119.61
MR	97.6222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.75071
PM7_Total_Energy_ev	-4792.57849
PM7_Electronic_Energy_ev	-38029.35011
PM7_Dipole_Debye	3.83376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	354.45
PM7_COSMO_Volue_cubic_ang	417.58
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.89472730552276
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2-hydroxy-1-phenanthryl)oxy]tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)ccc3c2ccc(c3OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2
InChI_3D	1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,20,9,10,11,12,13,18,16,15,17,14,19,26,22,24,23,25,21,27/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s7s10;s6d11;s8;s12d13;;s15;s15;s16;s17;s18;s18s19;s13;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:4.5736,6.5712,0;5.2202,5.8009,0;3.5845,6.3935,0;4.8778,4.8531,0;2.2468,5.2778,0;1.8978,4.3316,0;4.1935,2.9574,0;3.8478,2.0066,0;3.2427,5.4537,0;3.8895,4.6835,0;3.5483,3.7302,0;2.5509,3.5569,0;2.8503,1.8333,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;2.5069,.8942,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;4.7438,7.0413,0;5.7125,5.8883,0;3.2624,6.7759,0;5.1988,4.4697,0;1.9262,5.6614,0;1.4053,4.2453,0;4.686,3.0436,0;4.1688,1.6233,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8277,.5107,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI19593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19593.sdf